CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-236.904072
Energy at 298.15K	-236.918956
HF Energy	-236.904072
Nuclear repulsion energy	262.808123

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3008	67.52
2	A'	3025	3001	85.09
3	A'	3022	2997	60.69
4	A'	3014	2989	1.13
5	A'	2973	2949	18.08
6	A'	2965	2941	18.13
7	A'	2953	2930	34.01
8	A'	2935	2911	33.63
9	A'	1510	1498	8.64
10	A'	1503	1491	3.72
11	A'	1501	1489	3.13
12	A'	1482	1470	0.16
13	A'	1471	1459	0.13
14	A'	1421	1409	1.93
15	A'	1407	1395	3.27
16	A'	1385	1374	1.94
17	A'	1350	1339	2.03
18	A'	1241	1231	5.07
19	A'	1209	1199	8.97
20	A'	1074	1065	2.48
21	A'	996	988	1.66
22	A'	994	986	2.44
23	A'	905	897	0.73
24	A'	844	837	0.19
25	A'	684	678	0.26
26	A'	471	467	0.35
27	A'	395	392	0.03
28	A'	343	341	0.02
29	A'	254	252	0.04
30	A'	245	243	0.06
31	A"	3037	3013	41.51
32	A"	3024	3000	40.95
33	A"	3017	2993	31.66
34	A"	3013	2989	0.00
35	A"	2964	2940	24.70
36	A"	2957	2933	37.10
37	A"	1507	1494	0.11
38	A"	1497	1484	7.15
39	A"	1479	1467	0.06
40	A"	1475	1463	0.03
41	A"	1388	1376	3.06
42	A"	1315	1304	1.06
43	A"	1220	1211	2.40
44	A"	1088	1079	0.45
45	A"	984	976	0.72
46	A"	943	935	0.01
47	A"	907	899	0.05
48	A"	777	770	2.35
49	A"	409	406	0.02
50	A"	326	323	0.01
51	A"	275	273	0.00
52	A"	247	245	0.00
53	A"	202	200	0.01
54	A"	94	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40372.9 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 40045.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G*

A	B	C
0.13988	0.08103	0.08076

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.934	-1.079	0.000
C2	1.182	0.272	0.000
C3	-0.382	0.220	0.000
C4	-0.910	1.683	0.000
C5	-0.910	-0.504	1.270
C6	-0.910	-0.504	-1.270
H7	-2.014	1.709	0.000
H8	3.024	-0.910	0.000
H9	-0.531	-0.025	2.190
H10	-0.531	-0.025	-2.190
H11	-0.611	-1.565	1.296
H12	-0.611	-1.565	-1.296
H13	-2.013	-0.475	1.308
H14	-2.013	-0.475	-1.308
H15	1.698	-1.686	0.890
H16	1.698	-1.686	-0.890
H17	1.507	0.856	0.882
H18	1.507	0.856	-0.882
H19	-0.562	2.235	0.890
H20	-0.562	2.235	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5465	2.6555	3.9651	3.1678	3.1678	4.8332	1.1030	3.4618	3.4618	2.8972	2.8972	4.2020	4.2020	1.1024	1.1024	2.1689	2.1689	4.2440	4.2440
C2	1.5465		1.5650	2.5238	2.5680	2.5680	3.5041	2.1887	2.7963	2.7963	2.8760	2.8760	3.5326	3.5326	2.2115	2.2115	1.1064	1.1064	2.7731	2.7731
C3	2.6555	1.5650		1.5557	1.5547	1.5547	2.2092	3.5886	2.2084	2.2084	2.2179	2.2179	2.2032	2.2032	2.9577	2.9577	2.1796	2.1796	2.2108	2.2108
C4	3.9651	2.5238	1.5557		2.5294	2.5294	1.1036	4.7122	2.8030	2.8030	3.5102	3.5102	2.7539	2.7539	4.3524	4.3524	2.7031	2.7031	1.1040	1.1040
C5	3.1678	2.5680	1.5547	2.5294		2.5404	2.7802	4.1542	1.1038	3.5133	1.1027	2.7931	1.1040	2.8042	2.8884	3.5866	2.8007	3.5108	2.7876	3.5064
C6	3.1678	2.5680	1.5547	2.5294	2.5404		2.7802	4.1542	3.5133	1.1038	2.7931	1.1027	2.8042	1.1040	3.5866	2.8884	3.5108	2.8007	3.5064	2.7876
H7	4.8332	3.5041	2.2092	1.1036	2.7802	2.7802		5.6780	3.1623	3.1623	3.7906	3.7906	2.5456	2.5456	5.1080	5.1080	3.7286	3.7286	1.7822	1.7822
H8	1.1030	2.1887	3.5886	4.7122	4.1542	4.1542	5.6780		4.2683	4.2683	3.9144	3.9144	5.2225	5.2225	1.7754	1.7754	2.4895	2.4895	4.8528	4.8528
H9	3.4618	2.7963	2.2084	2.8030	1.1038	3.5133	3.1623	4.2683		4.3793	1.7822	3.8116	1.7821	3.8249	3.0685	4.1484	2.5771	3.7903	2.6076	3.8207
H10	3.4618	2.7963	2.2084	2.8030	3.5133	1.1038	3.1623	4.2683	4.3793		3.8116	1.7822	3.8249	1.7821	4.1484	3.0685	3.7903	2.5771	3.8207	2.6076
H11	2.8972	2.8760	2.2179	3.5102	1.1027	2.7931	3.7906	3.9144	1.7822	3.8116		2.5922	1.7763	3.1520	2.3474	3.1817	3.2433	3.8848	3.8225	4.3849
H12	2.8972	2.8760	2.2179	3.5102	2.7931	1.1027	3.7906	3.9144	3.8116	1.7822	2.5922		3.1520	1.7763	3.1817	2.3474	3.8848	3.2433	4.3849	3.8225
H13	4.2020	3.5326	2.2032	2.7539	1.1040	2.8042	2.5456	5.2225	1.7821	3.8249	1.7763	3.1520		2.6156	3.9258	4.4796	3.7874	4.3542	3.1024	3.7792
H14	4.2020	3.5326	2.2032	2.7539	2.8042	1.1040	2.5456	5.2225	3.8249	1.7821	3.1520	1.7763	2.6156		4.4796	3.9258	4.3542	3.7874	3.7792	3.1024
H15	1.1024	2.2115	2.9577	4.3524	2.8884	3.5866	5.1080	1.7754	3.0685	4.1484	2.3474	3.1817	3.9258	4.4796		1.7796	2.5485	3.1039	4.5258	4.8633
H16	1.1024	2.2115	2.9577	4.3524	3.5866	2.8884	5.1080	1.7754	4.1484	3.0685	3.1817	2.3474	4.4796	3.9258	1.7796		3.1039	2.5485	4.8633	4.5258
H17	2.1689	1.1064	2.1796	2.7031	2.8007	3.5108	3.7286	2.4895	2.5771	3.7903	3.2433	3.8848	3.7874	4.3542	2.5485	3.1039		1.7641	2.4872	3.0541
H18	2.1689	1.1064	2.1796	2.7031	3.5108	2.8007	3.7286	2.4895	3.7903	2.5771	3.8848	3.2433	4.3542	3.7874	3.1039	2.5485	1.7641		3.0541	2.4872
H19	4.2440	2.7731	2.2108	1.1040	2.7876	3.5064	1.7822	4.8528	2.6076	3.8207	3.8225	4.3849	3.1024	3.7792	4.5258	4.8633	2.4872	3.0541		1.7806
H20	4.2440	2.7731	2.2108	1.1040	3.5064	2.7876	1.7822	4.8528	3.8207	2.6076	4.3849	3.8225	3.7792	3.1024	4.8633	4.5258	3.0541	2.4872	1.7806

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.177	C1	C2	H17	108.546
C1	C2	H18	108.546	C2	C1	H8	110.277
C2	C1	H15	112.115	C2	C1	H16	112.115
C2	C3	C4	107.943	C2	C3	C5	110.808
C2	C3	C6	110.808	C3	C2	H17	108.128
C3	C2	H18	108.128	C3	C4	H7	111.205
C3	C4	H19	111.311	C3	C4	H20	111.311
C3	C5	H9	111.210	C3	C5	H11	112.030
C3	C5	H13	110.793	C3	C6	H10	111.210
C3	C6	H12	112.030	C3	C6	H14	110.793
C4	C3	C5	108.822	C4	C3	C6	108.822
C5	C3	C6	109.578	H7	C4	H19	107.660
H7	C4	H20	107.660	H8	C1	H15	107.228
H8	C1	H16	107.228	H9	C5	H11	107.747
H9	C5	H13	107.644	H10	C6	H12	107.747
H10	C6	H14	107.644	H11	C5	H13	107.211
H12	C6	H14	107.211	H15	C1	H16	107.626
H17	C2	H18	105.735	H19	C4	H20	107.503

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	-0.210
3	C	0.155
4	C	-0.409
5	C	-0.413
6	C	-0.413
7	H	0.121
8	H	0.126
9	H	0.121
10	H	0.121
11	H	0.127
12	H	0.127
13	H	0.122
14	H	0.122
15	H	0.132
16	H	0.132
17	H	0.108
18	H	0.108
19	H	0.121
20	H	0.121

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.040	-0.010	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.695	0.177	0.000
y	0.177	-42.078	0.000
z	0.000	0.000	-41.756

Traceless
	x	y	z
x	0.222	0.177	0.000
y	0.177	-0.353	0.000
z	0.000	0.000	0.131

Polar
3z²-r²	0.262
x²-y²	0.383
xy	0.177
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.296	-0.434	0.000
y	-0.434	9.691	0.000
z	0.000	0.000	9.476

<r²> (average value of r²) Å²

<r²>	200.534
(<r²>)^1/2	14.161

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: BLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)